REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kiu_1_u DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.787 174.900 -0.189 0.000 0.946 2 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 3 K N -0.515 119.721 120.400 -0.272 0.000 2.678 3 K HA -0.036 4.284 4.320 0.000 0.000 0.195 3 K C 1.560 177.751 176.600 -0.682 0.000 1.034 3 K CA 1.093 57.114 56.287 -0.443 0.000 0.946 3 K CB -0.026 32.035 32.500 -0.731 0.000 0.785 3 K HN 0.574 nan 8.250 nan 0.000 0.492 4 G N -0.114 108.431 108.800 -0.424 0.000 3.215 4 G HA2 -0.074 3.886 3.960 0.000 0.000 0.236 4 G HA3 -0.074 3.886 3.960 0.000 0.000 0.236 4 G C -0.369 174.432 174.900 -0.165 0.000 1.029 4 G CA -0.350 44.538 45.100 -0.353 0.000 0.909 4 G HN 0.102 nan 8.290 nan 0.000 0.543 5 D N 1.745 122.062 120.400 -0.138 0.000 2.367 5 D HA 0.097 4.737 4.640 0.000 0.000 0.255 5 D C 0.716 176.961 176.300 -0.092 0.000 1.300 5 D CA -0.148 53.790 54.000 -0.104 0.000 0.959 5 D CB 0.339 41.084 40.800 -0.091 0.000 1.064 5 D HN 0.185 nan 8.370 nan 0.000 0.509 6 R N 3.325 123.771 120.500 -0.090 0.000 4.806 6 R HA 0.078 4.418 4.340 0.000 0.000 0.194 6 R C 0.480 176.661 176.300 -0.199 0.000 2.211 6 R CA 0.293 56.342 56.100 -0.085 0.000 1.801 6 R CB 0.087 30.355 30.300 -0.054 0.000 1.251 6 R HN 0.211 nan 8.270 nan 0.000 0.747 7 R N -0.300 120.056 120.500 -0.239 0.000 2.442 7 R HA 0.029 4.369 4.340 0.000 0.000 0.312 7 R C -0.711 175.478 176.300 -0.184 0.000 0.869 7 R CA -0.049 55.740 56.100 -0.518 0.000 1.043 7 R CB 0.939 30.830 30.300 -0.683 0.000 1.433 7 R HN 0.315 nan 8.270 nan 0.000 0.634 8 T N -4.039 110.499 114.554 -0.028 0.000 2.754 8 T HA 0.359 4.709 4.350 0.000 0.000 0.296 8 T C 0.534 175.270 174.700 0.060 0.000 1.205 8 T CA -0.965 61.167 62.100 0.054 0.000 1.009 8 T CB 2.446 71.322 68.868 0.013 0.000 1.368 8 T HN -0.040 nan 8.240 nan 0.000 0.509 9 R N 0.668 121.198 120.500 0.051 0.000 2.109 9 R HA 0.120 4.460 4.340 0.000 0.000 0.227 9 R C 2.421 178.732 176.300 0.018 0.000 1.132 9 R CA 1.857 57.974 56.100 0.029 0.000 0.907 9 R CB -0.918 29.395 30.300 0.021 0.000 0.825 9 R HN 0.738 nan 8.270 nan 0.000 0.432 10 R N -0.326 120.188 120.500 0.023 0.000 2.241 10 R HA -0.014 4.326 4.340 0.000 0.000 0.224 10 R C 2.184 178.526 176.300 0.070 0.000 1.101 10 R CA 0.923 57.048 56.100 0.042 0.000 0.995 10 R CB -0.528 29.790 30.300 0.031 0.000 0.870 10 R HN 0.506 nan 8.270 nan 0.000 0.463 11 G N 1.696 110.519 108.800 0.040 0.000 2.514 11 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 11 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 11 G C 1.241 176.206 174.900 0.109 0.000 1.198 11 G CA 0.884 46.011 45.100 0.046 0.000 0.780 11 G HN 0.179 nan 8.290 nan 0.000 0.565 12 K N -0.004 120.432 120.400 0.059 0.000 2.296 12 K HA 0.275 4.595 4.320 0.000 0.000 0.200 12 K C 2.282 178.886 176.600 0.007 0.000 1.048 12 K CA 0.051 56.359 56.287 0.034 0.000 0.966 12 K CB -0.172 32.312 32.500 -0.027 0.000 0.754 12 K HN 0.415 nan 8.250 nan 0.000 0.466 13 I N -0.829 119.754 120.570 0.022 0.000 2.060 13 I HA -0.285 3.885 4.170 0.000 0.000 0.233 13 I C 2.085 178.245 176.117 0.072 0.000 1.054 13 I CA 1.481 62.786 61.300 0.009 0.000 1.318 13 I CB -0.468 37.550 38.000 0.030 0.000 1.054 13 I HN 0.294 nan 8.210 nan 0.000 0.395 14 W N 2.244 123.520 121.300 -0.040 0.000 2.290 14 W HA -0.349 4.311 4.660 0.000 0.000 0.311 14 W C 2.649 179.155 176.519 -0.022 0.000 1.238 14 W CA 2.157 59.486 57.345 -0.026 0.000 1.255 14 W CB -0.242 29.204 29.460 -0.023 0.000 1.145 14 W HN -0.022 nan 8.180 nan 0.000 0.506 15 R N 0.013 120.614 120.500 0.168 0.000 2.127 15 R HA 0.066 4.406 4.340 0.000 0.000 0.219 15 R C 2.150 178.353 176.300 -0.162 0.000 1.133 15 R CA 3.032 59.117 56.100 -0.026 0.000 0.890 15 R CB -1.135 29.261 30.300 0.159 0.000 0.804 15 R HN 0.367 nan 8.270 nan 0.000 0.443 16 G N -2.343 106.420 108.800 -0.061 0.000 2.672 16 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 16 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 16 G C 0.024 174.952 174.900 0.048 0.000 0.995 16 G CA 0.159 45.233 45.100 -0.043 0.000 0.754 16 G HN 0.701 nan 8.290 nan 0.000 0.505 17 T N -0.960 113.630 114.554 0.059 0.000 2.902 17 T HA 0.748 5.098 4.350 0.000 0.000 0.280 17 T C -0.172 174.626 174.700 0.164 0.000 0.992 17 T CA -0.464 61.734 62.100 0.162 0.000 1.015 17 T CB 2.140 71.076 68.868 0.114 0.000 1.044 17 T HN 0.212 nan 8.240 nan 0.000 0.520 18 Y N -0.788 119.534 120.300 0.036 0.000 2.650 18 Y HA 0.819 5.369 4.550 -0.000 0.000 0.331 18 Y C 0.946 176.882 175.900 0.060 0.000 1.082 18 Y CA -0.297 57.831 58.100 0.046 0.000 1.171 18 Y CB 2.071 40.551 38.460 0.034 0.000 1.326 18 Y HN 1.266 nan 8.280 nan 0.000 0.513 19 G N -0.071 108.880 108.800 0.251 0.000 2.335 19 G HA2 0.092 4.052 3.960 0.000 0.000 0.291 19 G HA3 0.092 4.052 3.960 0.000 0.000 0.291 19 G C -0.211 174.787 174.900 0.164 0.000 1.261 19 G CA -0.455 44.758 45.100 0.188 0.000 0.871 19 G HN 0.503 nan 8.290 nan 0.000 0.491 20 K N -0.988 119.513 120.400 0.168 0.000 2.148 20 K HA -0.011 4.309 4.320 0.000 0.000 0.204 20 K C 1.047 177.628 176.600 -0.031 0.000 1.050 20 K CA 1.429 57.747 56.287 0.051 0.000 0.942 20 K CB -0.227 32.275 32.500 0.004 0.000 0.724 20 K HN 0.416 nan 8.250 nan 0.000 0.446 21 Y N 0.547 120.866 120.300 0.031 0.000 2.496 21 Y HA 0.223 4.773 4.550 0.000 0.000 0.313 21 Y C 0.028 175.936 175.900 0.014 0.000 1.184 21 Y CA 0.018 58.130 58.100 0.020 0.000 1.275 21 Y CB 0.396 38.866 38.460 0.016 0.000 1.103 21 Y HN -0.024 nan 8.280 nan 0.000 0.513 22 R N 0.505 121.082 120.500 0.129 0.000 3.118 22 R HA 0.185 4.525 4.340 0.000 0.000 0.215 22 R C -3.421 172.951 176.300 0.120 0.000 1.651 22 R CA -1.319 54.828 56.100 0.078 0.000 1.020 22 R CB 0.611 30.923 30.300 0.020 0.000 1.526 22 R HN -0.052 nan 8.270 nan 0.000 0.485 23 P HA 0.042 nan 4.420 nan 0.000 0.266 23 P C -0.411 177.007 177.300 0.198 0.000 1.195 23 P CA -0.081 63.087 63.100 0.113 0.000 0.768 23 P CB 0.527 32.262 31.700 0.058 0.000 0.838 24 R N 2.850 123.468 120.500 0.196 0.000 4.902 24 R HA 0.043 4.383 4.340 0.000 0.000 0.201 24 R C 0.356 176.723 176.300 0.112 0.000 2.020 24 R CA 0.096 56.312 56.100 0.193 0.000 1.674 24 R CB -0.813 29.475 30.300 -0.021 0.000 1.349 24 R HN 0.488 nan 8.270 nan 0.000 0.813 25 K N 0.000 120.473 120.400 0.121 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.331 56.287 0.073 0.000 0.838 25 K CB 0.000 32.541 32.500 0.069 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543